(5Z)-5-benzylidene-1-methyl-6,7-dihydroindazol-4-one

C15H14N2O — CID 47213484

IUPAC(5Z)-5-benzylidene-1-methyl-6,7-dihydroindazol-4-one
SMILESCn1ncc2c1CC/C(=C/c1ccccc1)C2=O
InChIInChI=1S/C15H14N2O/c1-17-14-8-7-12(15(18)13(14)10-16-17)9-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3/b12-9-
InChIKeyPTSLBEOBOOBLFN-XFXZXTDPSA-N
MW238.29 g/mol
LogP2.63
Rot. Bonds1

About (5Z)-5-benzylidene-1-methyl-6,7-dihydroindazol-4-one

(5Z)-5-benzylidene-1-methyl-6,7-dihydroindazol-4-one (PubChem CID 47213484) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is (5Z)-5-benzylidene-1-methyl-6,7-dihydroindazol-4-one.

Molecular Properties

Compound Name(5Z)-5-benzylidene-1-methyl-6,7-dihydroindazol-4-one
PubChem CID47213484
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name(5Z)-5-benzylidene-1-methyl-6,7-dihydroindazol-4-one
SMILESCn1ncc2c1CC/C(=C/c1ccccc1)C2=O
InChIInChI=1S/C15H14N2O/c1-17-14-8-7-12(15(18)13(14)10-16-17)9-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3/b12-9-
InChIKeyPTSLBEOBOOBLFN-XFXZXTDPSA-N
XLogP2.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-fluorophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
CID 47037510
3-[(E)-(1-methyl-4-oxo-6,7-dihydroindazol-5-ylidene)methyl]benzoic acid
CID 91648390
5-(1-benzothiophen-3-ylmethylidene)-1-methyl-6,7-dihydroindazol-4-one
CID 71940906
(5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one
CID 13303059
(5E)-5-(dimethylaminomethylidene)-1-methyl-6,7-dihydroindazol-4-one
CID 13303061
5-[(3-hydroxy-4-nitrophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
CID 126806005
(5E)-5-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
CID 51098986
(5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-methyl-6,7-dihydroindazol-4-one
CID 55772245
(5E)-5-[(2-fluoro-4-thiophen-2-ylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
CID 75363712
3,6-dimethyl-4,5-dihydropyrazolo[4,5-e]indazole
CID 14128508
(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
CID 75532252
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-benzylidene-1-methyl-6,7-dihydroindazol-4-one?
The IUPAC name of (5Z)-5-benzylidene-1-methyl-6,7-dihydroindazol-4-one (CID 47213484) is (5Z)-5-benzylidene-1-methyl-6,7-dihydroindazol-4-one.
What is the SMILES notation for (5Z)-5-benzylidene-1-methyl-6,7-dihydroindazol-4-one?
The canonical SMILES for (5Z)-5-benzylidene-1-methyl-6,7-dihydroindazol-4-one is Cn1ncc2c1CC/C(=C/c1ccccc1)C2=O.
What is the InChIKey of (5Z)-5-benzylidene-1-methyl-6,7-dihydroindazol-4-one?
The InChIKey is PTSLBEOBOOBLFN-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H14N2O/c1-17-14-8-7-12(15(18)13(14)10-16-17)9-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3/b12-9-.
What are the key properties of (5Z)-5-benzylidene-1-methyl-6,7-dihydroindazol-4-one?
(5Z)-5-benzylidene-1-methyl-6,7-dihydroindazol-4-one has a molecular weight of 238.29 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-benzylidene-1-methyl-6,7-dihydroindazol-4-one is sourced from PubChem (CID 47213484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).